Chemical ID: 5174407

c1cc(oc1)c2cc3nc4c(c(n3n2)O)SCC4
Chemical ID:
5174407
Name [?]:
None
SMILES [?]:
c1cc(oc1)c2cc3nc4c(c(n3n2)O)SCC4
InChi [?]:
InChI=1/C12H9N3O2S/c16-12-11-7(3-5-18-11)13-10-6-8(14-15(10)12)9-2-1-4-17-9/h1-2,4,6,16H,3,5H2
InChi Info:
AuxInfo=1/0/N:1,2,18,5,17,7,10,6,3,8,11,12,9,14,13,15,4,16/rA:18nCCCOCCCCNCCCNNOSCC/rB:s1;d2;s3;d1s4;s3;s6;d7;s8;d9;s10;d11;s8s12;d6s13;s12;s11;s16;s10s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H9N3O2S
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:7.41843
Area:421.887
Solvation:-3.12874
Coulombic:-34.7486
Bond Count [?]
All:21
Single:15
Double:6
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:259.285
H-Bond Donors:1
H-Bond Acceptors:1
XLogP:1.31
LogP (Chemaxon):2.22

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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